4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline

C17H19N3S — CID 63517780

IUPAC4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1ccc(NCCSc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C17H19N3S/c1-12-3-6-14(7-4-12)18-9-10-21-17-19-15-8-5-13(2)11-16(15)20-17/h3-8,11,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyOCJSRYNXUNPXFU-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.38
Rot. Bonds5

About 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline

4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline (PubChem CID 63517780) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
PubChem CID63517780
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1ccc(NCCSc2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C17H19N3S/c1-12-3-6-14(7-4-12)18-9-10-21-17-19-15-8-5-13(2)11-16(15)20-17/h3-8,11,18H,9-10H2,1-2H3,(H,19,20)
InChIKeyOCJSRYNXUNPXFU-UHFFFAOYSA-N
XLogP4.38
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-ethoxy-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]ethanamine
CID 55126749
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
CID 62874259
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 62874770
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 37314683

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline (CID 63517780) is 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline is Cc1ccc(NCCSc2nc3ccc(C)cc3[nH]2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline?
The InChIKey is OCJSRYNXUNPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-3-6-14(7-4-12)18-9-10-21-17-19-15-8-5-13(2)11-16(15)20-17/h3-8,11,18H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline?
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline has a molecular weight of 297.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 63517780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).